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	hartrees
Energy at 0K	-315.322724
Energy at 298.15K
HF Energy	-315.322724
Nuclear repulsion energy	213.635255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3069	2936	15.02	82.55	0.18	0.31
2	A₁	2405	2301	0.28	64.75	0.06	0.12
3	A₁	877	839	8.74	7.58	0.17	0.30
4	A₁	608	582	0.08	3.44	0.01	0.02
5	A₁	195	187	14.56	2.88	0.71	0.83
6	A₂	455	435	0.00	0.00	0.75	0.86
7	E	2398	2294	1.60	23.72	0.75	0.86
7	E	2398	2294	1.60	23.72	0.75	0.86
8	E	1332	1274	0.18	5.06	0.75	0.86
8	E	1332	1274	0.18	5.06	0.75	0.86
9	E	1047	1001	22.78	3.19	0.75	0.86
9	E	1047	1001	22.79	3.19	0.75	0.86
10	E	643	615	0.06	3.31	0.75	0.86
10	E	643	615	0.06	3.31	0.75	0.86
11	E	453	434	0.04	3.77	0.75	0.86
11	E	453	434	0.04	3.77	0.75	0.86
12	E	158	151	5.01	4.85	0.75	0.86
12	E	158	151	5.01	4.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.536
H2	0.000	0.000	1.636
C3	0.000	1.390	0.070
C4	1.203	-0.695	0.070
C5	-1.203	-0.695	0.070
N6	0.000	2.491	-0.291
N7	2.157	-1.245	-0.291
N8	-2.157	-1.245	-0.291

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1003	1.4656	1.4656	1.4656	2.6243	2.6243	2.6243
H2	1.1003		2.0940	2.0940	2.0940	3.1490	3.1490	3.1490
C3	1.4656	2.0940		2.4067	2.4067	1.1586	3.4242	3.4242
C4	1.4656	2.0940	2.4067		2.4067	3.4242	1.1586	3.4242
C5	1.4656	2.0940	2.4067	2.4067		3.4242	3.4242	1.1586
N6	2.6243	3.1490	1.1586	3.4242	3.4242		4.3140	4.3140
N7	2.6243	3.1490	3.4242	1.1586	3.4242	4.3140		4.3140
N8	2.6243	3.1490	3.4242	3.4242	1.1586	4.3140	4.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.568	C1	C4	N7	179.568
C1	C5	N8	179.568	H2	C1	C3	108.548
H2	C1	C4	108.548	H2	C1	C5	108.548
C3	C1	C4	110.379	C3	C1	C5	110.379
C4	C1	C5	110.379

All results from a given calculation for CH(CN)₃ (tricyanomethane)

using model chemistry: B1B95/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.538
2	H	0.384
3	C	0.469
4	C	0.469
5	C	0.469
6	N	-0.418
7	N	-0.418
8	N	-0.418

<r²>	198.824
(<r²>)^1/2	14.100

All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH(CN)₃ (tricyanomethane)